((4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)-2-methylbenzamido)methyl)phosphonic acid

ID: ALA4556922

Chembl Id: CHEMBL4556922

PubChem CID: 124189005

Max Phase: Preclinical

Molecular Formula: C27H38N5O8P

Molecular Weight: 591.60

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(C)c2)n1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C27H38N5O8P/c1-4-6-7-9-21(24(5-2)32(37)17-33)26(35)28-15-29-27(36)23-11-8-10-22(31-23)19-12-13-20(18(3)14-19)25(34)30-16-41(38,39)40/h8,10-14,17,21,24,37H,4-7,9,15-16H2,1-3H3,(H,28,35)(H,29,36)(H,30,34)(H2,38,39,40)/t21-,24-/m1/s1

Standard InChI Key:  JOLDKDJXLUVCBX-ZJSXRUAMSA-N

Alternative Forms

  1. Parent:

    ALA4556922

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Associated Targets(Human)

BMP1 Tchem Bone morphogenetic protein 1 (1282 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TLL1 Tchem Tolloid-like protein 1 (400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TLL2 Tchem Tolloid-like protein 2 (396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 591.60Molecular Weight (Monoisotopic): 591.2458AlogP: 2.55#Rotatable Bonds: 16
Polar Surface Area: 198.26Molecular Species: ACIDHBA: 7HBD: 6
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.48CX Basic pKa: 2.39CX LogP: 1.43CX LogD: -0.42
Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.04Np Likeness Score: -0.28

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source